Information card for entry 2200021

Structure parameters

• Chemical name: 6,7-dimethyl-3a,8a-dihydro-3H-8-oxa-cyclopenta[a]inden-5-yl benzoate
• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: C1=CC[C@@H]2c3cc(c(c(c3O[C@H]12)C)C)OC(=O)c1ccccc1.C1=CC[C@H]2c3cc(c(c(c3O[C@@H]12)C)C)OC(=O)c1ccccc1
• Title of publication: 6,7-Dimethyl-3a,8a-dihydro-3<i>H</i>-8-oxacyclopenta[<i>a</i>]inden-5-yl benzoate
• Authors of publication: Czugler, Mátyás; Bombicz, Petra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o37 - o38
• a: 7.9964 ± 0.001 Å
• b: 18.6031 ± 0.001 Å
• c: 10.9254 ± 0.001 Å
• α: 90°
• β: 101.274 ± 0.005°
• γ: 90°
• Cell volume: 1593.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes